Lattice, elastic properties and Debye temperatures of ATiO3 (A=Ba, Ca, Pb, Sr) from first-principles

► Elastic properties of ATiO3 are calculated by first principles methods. ► We propose suitable calculation method for ATiO3 according to previous experimental results and calculated results. ► The Debye temperature of the ATiO3 were studied by the averaged sound velocity. Structural and elastic pro...

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Bibliographic Details
Published in:Journal of alloys and compounds 2013-02, Vol.549, p.336-340
Main Authors: Long, Jianping, Yang, Lijun, Wei, Xuesong
Format: Article
Language:English
Subjects:
Approximation
ATiO3
Debye temperature
Density
Elastic constants
Elastic property
Lead (metal)
Mathematical analysis
PBE for solids (PBEsol)
Sound velocity
Strontium
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Summary:► Elastic properties of ATiO3 are calculated by first principles methods. ► We propose suitable calculation method for ATiO3 according to previous experimental results and calculated results. ► The Debye temperature of the ATiO3 were studied by the averaged sound velocity. Structural and elastic properties of cubic single crystals as well as tetragonal, orthorhombic and rhombohedral of ATiO3 (A=Ba, Ca, Pb, Sr) were investigated using the density function theory as implemented in pseudo-potential plane wave. Generalized gradient approximation (GGA) or Local Density Approximation (LDA) is employed in order to treat the exchange–correlation effects. The calculated equilibrium lattice parameters, the elastic properties and the bulk modulus for ATiO3 are in good agreement with the available experimental data. In addition, the longitudinal sound velocity, transverse sound velocity and Debye temperature for ATiO3 have been investigated, to our knowledge; no data are available in the literature for comparison. Our calculated results can be seen as a prediction for future investigations.
ISSN:0925-8388
1873-4669
DOI:10.1016/j.jallcom.2012.08.120